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AURORAFEINCHEMIE-ZINC04073628

 MMsINC code: MMs00466495
Type: Neutral
Formula: C19H31N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)N1CCC(CC1)C(=O)N1CCCC1C(O)=O)C
InChI:   InChI=1/C19H31N3O6/c1-12(20-18(27)28-19(2,3)4)15(23)21-10-7-13(8-11-21)16(24)22-9-5-6-14(22)17(25)26/h12-14H,5-11H2,1-4H3,(H,20,27)(H,25,26)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.472 g/mol  logS: -2.13901  SlogP: 1.2138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822819  Sterimol/B1: 2.534  Sterimol/B2: 2.83587  Sterimol/B3: 5.39489
  Sterimol/B4: 7.00341  Sterimol/L: 18.9393 
 
 Surface and Volume Properties
  Accessible surface: 678.336  Positive charged surface: 482.07  Negative charged surface: 196.266  Volume: 378.75
  Hydrophobic surface: 437.451  Hydrophilic surface: 240.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00466496
AURORAFEINCHEMIE-ZINC04073628